GENERAL INFO

Title: 000207756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 N 3 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -776.342561578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8653 2.7937 -1.7518 8.5286

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2770 -97.7040 -99.5385 -7.7975 13.8352 -2.0059

JOB |

Energies

Energy Value Units
SCF Done: -776.342565957 Eh
Zero-point correction 0.186083 Eh
Thermal correction to Energy 0.202345 Eh
Thermal correction to Enthalpy 0.203289 Eh
Thermal correction to Gibbs Free Energy 0.139387 Eh
Sum of electronic and zero-point Energies -776.156483 Eh
Sum of electronic and thermal Energies -776.140221 Eh
Sum of electronic and thermal Enthalpies -776.139277 Eh
Sum of electronic and thermal Free Energies -776.203179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1833 -2.3981 -0.1282 8.5284

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8677 -99.4356 -99.9869 18.0095 0.3889 -0.0700

Report data Creative Commons License
This HTML file Creative Commons License